N-[5-bromo-4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide;N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-methylmethanamine;molecular bromine

C24H39Br3ClN9O3S3 — CID 159317276

IUPACN-[5-bromo-4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide;N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-methylmethanamine;molecular bromine
SMILESBrBr.CC(=O)Nc1nc(CCl)cs1.CC(=O)Nc1nc(CN(C)C)c(Br)s1.CC(=O)Nc1nc(CN(C)C)cs1.CNC
InChIInChI=1S/C8H12BrN3OS.C8H13N3OS.C6H7ClN2OS.C2H7N.Br2/c1-5(13)10-8-11-6(4-12(2)3)7(9)14-8;1-6(12)9-8-10-7(5-13-8)4-11(2)3;1-4(10)8-6-9-5(2-7)3-11-6;1-3-2;1-2/h4H2,1-3H3,(H,10,11,13);5H,4H2,1-3H3,(H,9,10,12);3H,2H2,1H3,(H,8,9,10);3H,1-2H3;
InChIKeyLDHKRWUCRUFKGR-UHFFFAOYSA-N
MW873.00 g/mol
LogP6.46
Rot. Bonds8

About N-[5-bromo-4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide;N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-methylmethanamine;molecular bromine

N-[5-bromo-4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide;N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-methylmethanamine;molecular bromine (PubChem CID 159317276) has the molecular formula C24H39Br3ClN9O3S3 and a molecular weight of 873.00 g/mol. Its IUPAC name is N-[5-bromo-4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide;N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-methylmethanamine;molecular bromine.

Molecular Properties

Compound NameN-[5-bromo-4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide;N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-methylmethanamine;molecular bromine
PubChem CID159317276
Molecular FormulaC24H39Br3ClN9O3S3
Molecular Weight873.00 g/mol
Exact Mass868.96
IUPAC NameN-[5-bromo-4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide;N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-methylmethanamine;molecular bromine
SMILESBrBr.CC(=O)Nc1nc(CCl)cs1.CC(=O)Nc1nc(CN(C)C)c(Br)s1.CC(=O)Nc1nc(CN(C)C)cs1.CNC
InChIInChI=1S/C8H12BrN3OS.C8H13N3OS.C6H7ClN2OS.C2H7N.Br2/c1-5(13)10-8-11-6(4-12(2)3)7(9)14-8;1-6(12)9-8-10-7(5-13-8)4-11(2)3;1-4(10)8-6-9-5(2-7)3-11-6;1-3-2;1-2/h4H2,1-3H3,(H,10,11,13);5H,4H2,1-3H3,(H,9,10,12);3H,2H2,1H3,(H,8,9,10);3H,1-2H3;
InChIKeyLDHKRWUCRUFKGR-UHFFFAOYSA-N
XLogP6.46
TPSA144.48 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.00
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide;N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-methylmethanamine;molecular bromine?
The IUPAC name of N-[5-bromo-4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide;N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-methylmethanamine;molecular bromine (CID 159317276) is N-[5-bromo-4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide;N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-methylmethanamine;molecular bromine.
What is the SMILES notation for N-[5-bromo-4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide;N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-methylmethanamine;molecular bromine?
The canonical SMILES for N-[5-bromo-4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide;N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-methylmethanamine;molecular bromine is BrBr.CC(=O)Nc1nc(CCl)cs1.CC(=O)Nc1nc(CN(C)C)c(Br)s1.CC(=O)Nc1nc(CN(C)C)cs1.CNC.
What is the InChIKey of N-[5-bromo-4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide;N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-methylmethanamine;molecular bromine?
The InChIKey is LDHKRWUCRUFKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3OS.C8H13N3OS.C6H7ClN2OS.C2H7N.Br2/c1-5(13)10-8-11-6(4-12(2)3)7(9)14-8;1-6(12)9-8-10-7(5-13-8)4-11(2)3;1-4(10)8-6-9-5(2-7)3-11-6;1-3-2;1-2/h4H2,1-3H3,(H,10,11,13);5H,4H2,1-3H3,(H,9,10,12);3H,2H2,1H3,(H,8,9,10);3H,1-2H3;.
What are the key properties of N-[5-bromo-4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide;N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-methylmethanamine;molecular bromine?
N-[5-bromo-4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide;N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-methylmethanamine;molecular bromine has a molecular weight of 873.00 g/mol, XLogP of 6.46, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide;N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]acetamide;N-methylmethanamine;molecular bromine is sourced from PubChem (CID 159317276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).